This application relates to deriving fixed bond information.
Some chemical structures may be depicted with circles or arcs instead of with alternating single and double bonds (see the leftmost structure of FIG. 1). Since a well known chemist named Auguste Kekulé suggested that double bonds were not fixed or localized, and depicted a benzene ring with a delocalizing circle instead of alternating single and double bonds, the process of perceiving aromaticity (i.e., cyclic delocalization) from a fixed-bond representation may be called “Kekulization.” A Kekulé structure representation is one in which the alternating single and double bonds of the classical depiction are replaced by all single bonds, adorned by a circle or arc.